• Formula : BeO
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.796
    b = 3.796
    c = 3.796
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 10
  • Band gap = 6.5102 eV
    Direct Gap = 6.607 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Gitterstruktur der Erdalkalioxyde.,
    Zeitschrift fuer Physik 9, 184 (1922)

Band structure with spin-orbit coupling